3-(1H-imidazol-1-ylmethyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 444191
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1cccs1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C17H19N5OS/c23-17(14-9-19-20-16(14)15-4-2-8-24-15)22-6-1-3-13(11-22)10-21-7-5-18-12-21/h2,4-5,7-9,12-13H,1,3,6,10-11H2,(H,19,20)
• InChIKey: FNHCCZZQHNDRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)-1-[3-(thiophen-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• Synonyms: 3-(1H-imidazol-1-ylmethyl)-1-{[3-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.105419
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2701895
• LogD (pH = 7.4): 1.7260625
• Log P: 1.802892
• Molar Refractivity: 94.363 cm^3
• Polarizability: 36.326466 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.28
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4